Field of the Invention
The disclosed technology relates in some embodiments to designing materials, and more particularly to designing alloys using thermodynamic phase diagrams. The disclosed technology also relates to selecting compositions of materials, and more particularly to selecting compositions of a material having a target property by using thermodynamic quantities extracted from thermodynamic phase data.
Description of the Related Technology
Selecting a material having a target property for manufacturing often requires a manufacturer to have an understanding of the microstructure and/or the nanostructure that is associated with the target property. For some material systems, equilibrium thermodynamics can be used to predict the presence of various phases of a material system under equilibrium conditions. For example, an equilibrium phase diagram can be used to describe physical conditions under which various equilibrium phases of a material system can be stable and under which some equilibrium phases can coexist. Generation of the phase diagrams, however, especially for material systems having many (e.g., greater than four) elements with at least as many phases, is often computation-intensive. In addition, when many material systems are compared for designing a material system, computation and comparison of the phase diagrams can be prohibitively costly in terms of both computing and human resources. Furthermore, extraction of useful information often involves a skilled artisan to interpret a graphical representation, which can also be time-consuming.
Furthermore, while thermodynamic phase diagrams provide equilibrium phase information, they may not necessarily correlate to actual phases present because the phase diagrams do not contain information related to kinetics of formation of the phases and/or information related to energetics related to the microstructure of the materials. While kinetics and/or microstructural information can be gathered using physical and microstructural analysis techniques such as, for example, electron beam and X-ray imaging and composition analysis techniques, such techniques are also often time consuming and/or cost-prohibitive.
In a manufacturing environment, to select a material composition having a target property, a material designer can typically analyze a graphical phase diagram to identify equilibrium phases that may be desirable, synthesize a limited number of samples based on the analysis, and subsequently perform physical analyses such as electron microscopy and composition analysis before choosing the material composition to be scaled up for manufacturing. Such a serial process can be prohibitively expensive and time consuming because the material designer is involved in the analysis of each graphical phase diagram and/or physical analysis data to verify whether the synthesized samples do indeed have the desired phases in the desired amount and in the desired microstructural form, especially when the material system is complex (e.g., has over four elements and phases) and many compositions (e.g., hundreds or thousands) are to be evaluated for several target properties. Thus, there is a need for a high throughput method for selecting a material having a target property that is at least partly computer-implemented such that the involvement of the material designer can be reduced and eliminated altogether in some portions of the overall selection process.